3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one

C22H22ClN3O2 — CID 155372879

IUPAC3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1cn(C)c(=O)c2c(C(=O)N3CCC4(c5cccc(Cl)c5)CC4C3)c[nH]c12
InChIInChI=1S/C22H22ClN3O2/c1-13-11-25(2)21(28)18-17(10-24-19(13)18)20(27)26-7-6-22(9-15(22)12-26)14-4-3-5-16(23)8-14/h3-5,8,10-11,15,24H,6-7,9,12H2,1-2H3
InChIKeyPOQFUCVCGYZYOS-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.63
Rot. Bonds2

About 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one

3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 155372879) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID155372879
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1cn(C)c(=O)c2c(C(=O)N3CCC4(c5cccc(Cl)c5)CC4C3)c[nH]c12
InChIInChI=1S/C22H22ClN3O2/c1-13-11-25(2)21(28)18-17(10-24-19(13)18)20(27)26-7-6-22(9-15(22)12-26)14-4-3-5-16(23)8-14/h3-5,8,10-11,15,24H,6-7,9,12H2,1-2H3
InChIKeyPOQFUCVCGYZYOS-UHFFFAOYSA-N
XLogP3.63
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one (CID 155372879) is 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1cn(C)c(=O)c2c(C(=O)N3CCC4(c5cccc(Cl)c5)CC4C3)c[nH]c12.
What is the InChIKey of 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is POQFUCVCGYZYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-13-11-25(2)21(28)18-17(10-24-19(13)18)20(27)26-7-6-22(9-15(22)12-26)14-4-3-5-16(23)8-14/h3-5,8,10-11,15,24H,6-7,9,12H2,1-2H3.
What are the key properties of 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one?
3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 395.89 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chlorophenyl)-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155372879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).